(3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C17H14Cl2N2 — CID 6977882

IUPAC(3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc(Cl)c2c1N[C@@H](c1cccnc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C17H14Cl2N2/c18-13-6-7-14(19)17-15(13)11-4-1-5-12(11)16(21-17)10-3-2-8-20-9-10/h1-4,6-9,11-12,16,21H,5H2/t11-,12-,16-/m0/s1
InChIKeyMZSQUMXQODANFL-MKBNYLNASA-N
MW317.22 g/mol
LogP5.21
Rot. Bonds1

About (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6977882) has the molecular formula C17H14Cl2N2 and a molecular weight of 317.22 g/mol. Its IUPAC name is (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID6977882
Molecular FormulaC17H14Cl2N2
Molecular Weight317.22 g/mol
Exact Mass316.05
IUPAC Name(3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc(Cl)c2c1N[C@@H](c1cccnc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C17H14Cl2N2/c18-13-6-7-14(19)17-15(13)11-4-1-5-12(11)16(21-17)10-3-2-8-20-9-10/h1-4,6-9,11-12,16,21H,5H2/t11-,12-,16-/m0/s1
InChIKeyMZSQUMXQODANFL-MKBNYLNASA-N
XLogP5.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S)-6-chloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 5297395
(3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7304904
(3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174317
(3aR,4R,9bS)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899081
(4S)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21229929
4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11881397
(3aR,4S,9bR)-6,8-difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6964787
9-chloro-6-methyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242070
8-bromo-6-fluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2947491
(3aS,4R,9bR)-6,9-dichloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677827
(3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 11891657
9-chloro-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243839

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6977882) is (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1ccc(Cl)c2c1N[C@@H](c1cccnc1)[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is MZSQUMXQODANFL-MKBNYLNASA-N. The full InChI is InChI=1S/C17H14Cl2N2/c18-13-6-7-14(19)17-15(13)11-4-1-5-12(11)16(21-17)10-3-2-8-20-9-10/h1-4,6-9,11-12,16,21H,5H2/t11-,12-,16-/m0/s1.
What are the key properties of (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 317.22 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6977882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).